Basic information
- CAS
790272-44-5- Standard SMILES
O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1- InChIKey
SQTOMTSEXVXPPS-UHFFFAOYSA-N- Molecular formula
- C16H15NO6S
- Average molar mass
- 349.4 g/mol
- Monoisotopic mass
- 349.06200837
Names & identifiers
- Preferred name
- 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoic acid
- IUPAC
- 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acid
Names & synonyms
4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoic acid790272-44-54-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]benzoic acid4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic acidMLS001002879CHEMBL1884484HMS2720F24QGB27244AKOS000947251SMR000372524CS-0230292EN300-10312
Show more names
G36306AB00610345-02Z455123754-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoicacid
Database identifiers
- CAS
790272-44-5- PubChem CID
- 2513541
- ChEMBL
CHEMBL1884484- EC Number
- 127-417-1
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 537
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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